{4-[(2,2-dimethylpropoxy)carbonyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299167
• Molecular Formular: C12H16BFO4
• Molecular Mass: 254.0624432
• Monoisotopic Mass: 254.11256761
• SMILES: B(c1ccc(cc1F)C(=O)OCC(C)(C)C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)B(O)O)OCC(C)(C)C
• InChI: InChI=1S/C12H16BFO4/c1-12(2,3)7-18-11(15)8-4-5-9(13(16)17)10(14)6-8/h4-6,16-17H,7H2,1-3H3
• InChIKey: GETQNYVZDXIJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,2-dimethylpropoxy)carbonyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-[(2,2-dimethylpropoxy)carbonyl]-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-4-(neopentyloxycarbonyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125181
• PubChem SID: 180684698
• PubChem CID: 73996188

CALCULATED PROPERTIES

• Acid pKa: 7.9752364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6448565
• LogD (pH = 7.4): 3.5443144
• Log P: 3.6463
• Molar Refractivity: 60.9875 cm^3
• Polarizability: 25.03562 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%